MMsINC Database Search


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MMsINC code: MMs00800211

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O(CCCCN1CCN(CC1)C)c1ccccc1OCC=C

InChI:

InChI=1/C18H28N2O2/c1-3-15-21-17-8-4-5-9-18(17)22-16-7-6-10-20-13-11-19(2)12-14-20/h3-5,8-9H,1,6-7,10-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8946 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.33003	SlogP: 2.6578	Reactive groups: 0

Topological Properties
Globularity: 0.0206909	Sterimol/B1: 2.93929	Sterimol/B2: 3.393	Sterimol/B3: 5.51527
Sterimol/B4: 6.13106	Sterimol/L: 19.5205

Surface and Volume Properties
Accessible surface: 641.316	Positive charged surface: 502.622	Negative charged surface: 138.694	Volume: 325.875
Hydrophobic surface: 567.302	Hydrophilic surface: 74.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00800212
CHEMBRIDGE-ZINC04842832